4 datasets found

Although graphite and hexagonal boron nitride lie at the heart of many technological applications, their accurate theoretical description using density-functional-theory-based...

In 1972, Haupt observed a giant enhancement of proton polarisation in NMR experiments on crystalline g-picoline. Key to this discovery was the implementation of quick...

The accurate description of van-der-Waals forces within DFT is currently one of the most active areas of research in computational physics and chemistry. In the case of soft...

The accurate description of van-der-Waals forces within density functional theory is currently one of the most active areas of research in computational physics and chemistry....